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Publications associées (23)

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

Isolation, Characterisation and Reactivity of N-Heterocyclic Diazoolefins

Paul Varava

Examples for applications of nitrous oxide in organic synthesis remain rare up until today. First mayor contributions of our group were published in 2012, when nitrous oxide was successfully captured by N-heterocyclic carbenes. Subsequent studies investiga ...

EPFL2022

Three-membered cyclic digermylenes stabilised by an N-heterocyclic carbene dagger

Zhaowen Dong

Treatment of potassium salts of silole dianions with donor stabilised germanium dichlorides gave the anticipated silagermafulvenylidenes R2Si = Ge(Do) (R2Si = 1-silacyclopentadiendiyl, Do = N-heterocyclic carbene (NHC)) only as transient intermediates in a ...

2021

Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

Matteo Dal Peraro, Luciano Andres Abriata

Continuous assessment of transferable forcefields for molecular simulations is essential to identify their weaknesses and direct improvement efforts. The latest efforts focused on better describing disordered proteins while retaining proper description of ...

2021

Controllable CO adsorption determines ethylene and methane productions from CO2 electroreduction

Jun Li, Zhiwen Zhou

Among all CO2 electroreduction products, methane (CH4) and ethylene (C2H4) are two typical and valuable hydrocarbon products which are formed in two different pathways: hydrogenation and dimerization reactions of the same CO intermediate. Theoretical studi ...

ELSEVIER2021

Phosphoregulated orthogonal signal transduction in mammalian cells

Leo Scheller

Orthogonal tools for controlling protein function by post-translational modifications open up new possibilities for protein circuit engineering in synthetic biology. Phosphoregulation is a key mechanism of signal processing in all kingdoms of life, but too ...

Nature Research2020

Strongly Red-Shifted Photoluminescence Band Induced by Molecular Twisting in Cyanine (Cy3) Dye Films

Frank Nüesch, Jakob Heier, Surendra Babu Anantharaman

Cyanine dye molecules, used as monomers or in aggregate form, find interesting applications in optoelectronic devices. Among the various aggregate species incorporating organic dyes, centrosymmetric dimers are known as nonluminescent. They can act as excit ...

American Chemical Society2017

The Nature of Ion Conduction in Methylammonium Lead Iodide: A Multimethod Approach

Michael Graetzel, Joachim Maier, Alessandro Senocrate

By applying a multitude of experimental techniques including H-1, N-14, Pb-207 NMR and I-127 NMR/NQR, tracer diffusion, reaction cell and doping experiments, as well as stoichiometric variation, conductivity, and polarization experiments, iodine ions are u ...

Wiley-Blackwell2017

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

Molecular bonding with the RPAx: From weak dispersion forces to strong correlation

Nicola Colonna

In a recent paper [Phys. Rev. B 90, 125102 ( 2014)], we showed that the random phase approximation with exchange (RPAx) gives accurate total energies for a diverse set of systems including the high and low density regime of the homogeneous electron gas, th ...

Amer Physical Soc2016

Revealing GPCR oligomerization at the single-molecule level through a nanoscopic lens: methods, dynamics and biological function

Aleksandra Radenovic, Paolo Annibale, Marco Scarselli

The introduction of super-resolution fluorescence microscopy has allowed the visualization of single proteins in their biological environment. Recently, these techniques have been applied to determine the organization of class A G-protein-coupled receptors ...

Wiley-Blackwell2015

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...

American Institute of Physics2015

Method and device for sensing humidity with reversible molecular dimerization

László Forró, Arnaud Magrez, Endre Horvath, Primoz Rebernik Ribic

The present invention relates to the use of reversible dimerization of methylene blue (MB) for sensing humidity. The invention preferably uses titanate nanowires coated with MB. The self-organizational properties of MB on the surface of this nanostructured ...

2015

Structural Melting of an Amino Acid Dimer upon Intersystem Crossing

Thomas Rizzo, Ulrich Lorenz

We present a spectroscopic investigation of the excited-state dynamics of the phenylalanine (Phe)/serine (Ser) protonated dimer in the gas phase. Using an ultraviolet (UV) laser pulse, we promote individual isomers to the S1 state and probe their fate with ...

Amer Chemical Soc2014

Dye metachromasy on titanate nanowires: sensing humidity with reversible molecular dimerization

László Forró, Arnaud Magrez, Endre Horvath, Primoz Rebernik Ribic

We report on the reversible dimerization of methylene blue (MB) on titanate nanowires. The self-organizational properties of MB on the surface of this nanostructured material studied by spectroscopic means revealed that the light absorption properties of t ...

Royal Society of Chemistry2012

Polymeric Ionic Liquids: Comparison of Polycations and Polyanions

Jutta Christine Wandrey

The achievement of high ionic conductivity in new "polymeric ionic liquids" (PILs) is of great interest as it refers to the solid state electrolytes and their applications in electrochemistry. Four ionic monomers, including two new ones, namely N-[(2-metha ...

American Chemical Society2011

Synthesis of C-linked Disaccharides and Analogues as Biomimetics of the TF Epitope

Maria Kolympadi

Glycoproteins and glycolipids are major components of the outer surface of mammalian cells. Their carbohydrate moieties, which are directed into the outer environment, serve as ligands for receptor proteins, such as lectins, pathogen proteins and antibodie ...

EPFL2011

Oxygen Dissociation by Concerted Action of Di-Iron Centers in Metal-Organic Coordination Networks at Surfaces: Modeling Non-Heme Iron Enzymes

Klaus Kern, Pietro Gambardella, Sebastian Stepanow, Alexandre Dmitriev

The high chemical reactivity of unsaturated metal sites is a key factor for the development of novel devices with applications in sensor engineering and catalysis. It is also central in the research for sustainable energy concepts, e.g., the efficient prod ...

American Chemical Society (ACS)2011

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009